Solute polarization and the design of cobalt complexes as redox‐active therapeutic agents

Wu, Jian; Winn, Peter J.; Ferenczy, György G.; Reynolds, C. A.

doi:10.1002/(sici)1097-461x(1999)73:2<229::aid-qua16>3.0.co;2-#

Cited by 6 publications

(2 citation statements)

References 24 publications

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“…13 Moreover, unlike other methods that are most naturally applicable to molecular dynamics simulations, 6 this approach may also find applications in hybrid quantum me-chanical᎐molecular mechanics methods or Pois-son᎐Boltzmann methods. 14 In the next section, the method is described, followed by a description of results on three different types of systems. The first group consists of small clusters of largely saturated molecules.…”

Section: Introduction Olarization Effects Are Extremely Important Inmentioning

confidence: 99%

Towards improved force fields: III. Polarization through modified atomic charges

1999

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A method of modeling polarization by representing an atomic‐centered induced dipole as a set of induced charges on the atom and its immediate neighbors is presented. The method is based on earlier work on deriving atomic charges from a distributed multipole analysis (P. J. Winn et al., J Phys Chem A 1997, 101, 5437; G. G. Ferenczy, J Comput Chem 1991, 12, 913). The method has been applied to the water dimer, water trimers, formaldehyde–water complexes, methanol complexes, and DNA basepairs. It was found that the induced charges described the various cooperative and anticooperative hydrogen bonding systems well, both qualitatively and quantitatively (as compared with Hartree–Fock calculations). Importantly, it has been shown that, when an induced charge (or induced dipole) model is used for larger molecules, a correction term is required for the underlying electrostatics. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 704–712, 1999

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Section: Introduction Olarization Effects Are Extremely Important Inmentioning

confidence: 99%

Towards improved force fields: III. Polarization through modified atomic charges

1999

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“…However, in these models electronic polarization is included in the QM model of the ligand but it is not incorporated into the MM model of the enzyme. Noting the importance of electrostatic effects in this system, [16,20] here we apply the method of induced charges [8,[21][22][23] (IC) to incorporate polarization into a QM/MM(IC) model of the chorismate mutase reaction, with the aim of demonstrating the feasibility of studying the effect of enzyme polarization on transition state stabilization.…”

Section: Introductionmentioning

confidence: 99%

The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

Illingworth¹,

Parkes²,

Snell³

et al. 2008

Mol. Phys.

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Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies

Lopes

Harder

Roux

et al. 2009

Challenges and Advances in Computational Chemistry and Physics

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Solute polarization and the design of cobalt complexes as redox‐active therapeutic agents

Abstract: FIGURE 1. Trigger ᎐effector system. Activation of the trigger results in the release of the effector.

Cited by 6 publications

References 24 publications

Towards improved force fields: III. Polarization through modified atomic charges

Towards improved force fields: III. Polarization through modified atomic charges

The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase

Formalisms for the Explicit Inclusion of Electronic Polarizability in Molecular Modeling and Dynamics Studies

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